USC has recently invested heavily into expanding the Center for Advanced Research Computing (CARC) to a capacity of 10,000 CPU cores in 600 compute nodes. Investigators at USC are interested in developing and utilizing quantum chemistry and molecular dynamics methods to develop design principles for novel functional materials. Work ranges from the characterization of catalytic reaction pathways to multimillion atom simulations of materials and devices.
Active Faculty
Group
Priya Vashishta
Rajiv Kalia
Aiichiro Nakano
Shaama Sharada
Paulo Brancicio
Ananya Balakrishna
Research Interests
Multiscale simulations combining MD with DFT
Combination of DFT, MD, and finite element schemes
Atomistic simulations across length/time scales
Quantum chemistry of heterogeneous catalysts
Molecular dynamics and atomistic simulations
Phase-field methods for solid mechanics